ChemSpider 2D Image | 2-(2-Naphthyl)-2-oxoethyl 4-methoxybenzoate | C20H16O4

2-(2-Naphthyl)-2-oxoethyl 4-methoxybenzoate

  • Molecular FormulaC20H16O4
  • Average mass320.339 Da
  • Monoisotopic mass320.104858 Da
  • ChemSpider ID789842

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(2-Naphthyl)-2-oxoethyl 4-methoxybenzoate [ACD/IUPAC Name]
2-(2-Naphthyl)-2-oxoethyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 2-(2-naphtyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-(2-naphthalenyl)-2-oxoethyl ester [ACD/Index Name]
(2-naphthalen-2-yl-2-oxoethyl) 4-methoxybenzoate
2-(naphthalen-2-yl)-2-oxoethyl 4-methoxybenzoate
4-Methoxy-benzoic acid 2-naphthalen-2-yl-2-oxo-ethyl ester
524043-61-6 [RN]
AC1LIEGE
AGN-PC-0JXUNL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41945363 [DBID]
ZINC00482458 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 236.3±24.6 °C
    Index of Refraction: 1.623
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2551.56
    ACD/KOC (pH 5.5): 9554.04
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2551.56
    ACD/KOC (pH 7.4): 9554.04
    Polar Surface Area: 53 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 261.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 5.25E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.135
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5189 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-010  atm-m3/mole
   Group Method:   6.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9080
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5560
   Biowin6 (MITI Non-Linear Model):   0.4135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3093
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7E-005 Pa (5.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5923 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4249
      Log Koc:  3.628 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.551E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.246  days   
  Kb Half-Life at pH 7:     122.457  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.483 (BCF = 30.42)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.545E+006  hours   (2.31E+005 days)
    Half-Life from Model Lake : 6.049E+007  hours   (2.52E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00404         8.98         1000       
   Water     11.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.22            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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